扶手椅型碳纳米管的Peierls跃迁对包埋富勒烯动力学行为的影响
Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene
摘要：
本文研究了扶手椅型碳纳米管中富勒烯分子的动力学行为随结构Peierls跃迁的变化。用自旋极化密度泛函理论计算了最小的C20和Fe@C20富勒烯的结构。在Peierls转变处，这些富勒烯在（8，8）纳米管内部沿纳米管轴的运动和旋转的势垒发生了显著的变化。结果表明，这些富勒烯内的纳米管的平移和旋转扩散系数的变化由几个数量级。反向取向熔化的可能性，即随着温度的降低，所考虑的系统进行了预测。
英文摘要：
The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8) nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.
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